smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CSC(=N3)C)=O | BAF39760CCF2394E_75ADD0597891B710_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=NC4=CC=N[N]34 | 48681F15E2450DF2_46EEF01199071037_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C=C(C)C=C3)C)=O | B6186A68C4963015_590B0922020C4D42_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(CC)SC(=N3)N)=O | 6627213B3645801F_F7095F8C80A2DF54_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3CNC3)=O | 447FDFAFFA31847A_0DB013575A88EE6E_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC(=NO3)OC)=O | E36DF2F6078DE924_429EA1F1C48F749F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CN4CC3=NC=C[N]3CC4 | 5A0DE369B714BF30_7D20303E58E0FEA2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OCC)C(C)C)=O | B38D44587D184E22_67C246EE0D730FC6_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC([S](N)(=O)=O)CC3)=O | 6CB41B8FF200CB9F_6C2B913A827AC9CA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)[S](=O)(=O)Cl | DB2FC59A62F29C26_7C35D5A4B5266231_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=CC(=CC=C3)C4=CC=CC=C4 | DB01213CC18DE7D0_EA37A6496B6EE490_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C(=N3)C4=CC=CC=C4)C5=CC=C(C=C5)F | 3EF2E2EF3BBF35DC_1EA0535FBBA55367_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(N=[S](C)(=O)C)C=C3)=O | 12969E99260A41B0_BA22B20AA2AFC2C9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C[NH]3)C=C4)=O | 0AA471F59F252A3A_55CE84676F8B4EF3_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C(=CC(=C3)[S](=O)(=O)N)F)=O | 4AFA05FF2EF03DB8_47DF3B4AE902166E_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(COC)ON)=O | D588AE41EB89C4DC_8C23359C2A21FFF8_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(N(CC(OC)C3)C(=O)OCC4=CC=CC=C4)C)=O | 7F1D01B00B9B9BC2_BD2955D3E728F24F_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=COC4=C(OC)C=CC=C34)=O | 3FC741CA420B9086_5A00EC5C9FA0DABB_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4(CC3(CC3)C4)C#N | 36B18B710542F42C_211C446B42E1549C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(SC)S3)=O | 52629DDDC82C8EA2_5D4C109606CA315F_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=CC4=C3CCNC4)=O | 749CF54EB854732F_08D7607B45F92032_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C)CCCCN3C(=O)OCC4=CC=CC=C4)=O | E4D72D4A0771FA57_5392BF50507C677C_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(C3)C4CC4 | E440A8B11DD05D96_69DF012B690B9119_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC[N]3C=NC4=C(N)N=CN=C34)=O | D57E9701EE1920C1_EC6CCE08708D816A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=CC(=C3)OC)[NH]4)=O | 46D9D738BB08247C_A693E547237287AB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=CC(=C3)C)OC4)=O | 924195344127A428_E94476AA55972144_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C(N3C)=O)=O | 25AC30ABB84AACCD_054CFEF3B769775F_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CSC(=N3)C(C(CC)C)C#N)=O | EB17A05FC336B226_95C0D3F5CD4D30E3_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4CCOCC4 | 83142CD4BB8D3E00_E02E92F40B686883_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CC=C(C3=CC=N4)F | 8870785A55992E45_C4295F02EB0FA3D3_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCCC3=CC4=C(C=C3)OCCCO4 | 6EA58C30F06943E1_70331FB8631674B0_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CC3=NC(=C[N]3CC4)C)=O | BEE338D8B25DA33B_9DBA0CCA4D5F5511_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CCC)N(C)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | F7D58CEAAFABCE76_43073A58E39C400B_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(=C3CCNC3)F)=O | EFF978DD3ED07CA4_9ED721C79DD2B8DD_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCC[N]3C=NC4=C(N)N=CN=C34)=O | 532618A00A0304D6_28CA3AA640B1B39B_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)F)CC)=O | 5FCF0D787B67F44E_61ABED30E364017E_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC3=C(C=CC=C3)OCC4=CC=CC=C4 | 8DFAF5B4CD87A928_01F4E6F1AA8DB101_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=CC=C(C(OC)=O)O3)=O | 2F72A5910C5FFCAD_6951CBB180B52633_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C)COC3=C(C=CC=C3)O4)=O | B0CACCE7C1E84379_213FFB6059FA6FB9_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H](CC)N(C)C)=O | 63158F9099773B4F_C7ABFC29019AF2DD_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC4=C(C=C3)SC(=N4)C)=O | A95397317333A41D_8EFA9F4A0EC71DB8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[NH]C(=C3)C4CCC4 | E8C1A6616C6AB920_5B38B3658C673817_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4NCC3=NN=C(C)[N]3C4)=O | EA812CC8C052C95C_F95695A5B171DBE6_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C(CCC3=CC=C4)=O | 45B7F08C5CB2A1CA_94AE5DEFC523D74D_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC4=C3[NH]C(=N4)C)=O | A31BE98DD1E789C8_C86A90F276A83F36_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC(=C3)OC)OC)=O | E4BC85A153D0291D_A7F25E2CC78B7A14_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC4=C3C=CC=CC3=C(C=C4)F | 9F59BD736236317F_B24C0BD30CFA1504_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3C)OC)C)=O | 2089C561B6B8E604_EA8AE77D117BC9C0_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CC3(C)C)C(=O)OCC4=CC=CC=C4)=O | 3AB6A0D99646BB2E_6575AD0ED520938F_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4CCC3CC3C4 | EDD42B91D47DA4D1_0967E763B5D0EBDD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCCCCCSC)=O | 729D8094753459F2_ED4553C5A12A3431_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC4=C3CCCC[N]3N=C4 | 6FE685A0B7BA75DD_4243534D28546DE2_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(N=C3)C)CC(C)C)=O | 74FF88830C0BECFE_F9DF75E9942B4AC0_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=CC3=C(C=CN=C3)[NH]4 | AC5412BC6767B053_5C09E177CE51480A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=NO3)C4=C(C(=CC=C4)Cl)F | 8F86E498A6F03E4E_92E23256239BB2D0_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC)CC3=CC=C(C=C3)F)=O | A49A15B8E2E41382_4E330EA43FFAF218_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=CON=C3 | D9D940D960EECD51_697C9D59C0A00583_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(OCCNC3)C)=O | 4BD5EBBB6BA5963A_DB040B1CD884B0E7_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[S](CC3)(=O)=O)=O | BC60EFE0DC9FD3BB_5CC557472EDFC02C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(ON)C3CC3)=O | 47645E612ACC7CD2_A5A298672BFD4375_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=CC(=C3)C)Br)F)=O | 899EB000839EE384_CA05635B99DBC617_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)N3CCCCC3)=O | C37B3E4D04266D71_B585F34AC8E2E162_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(F)CCOCC3 | 85D90D235F5AF9BB_7C282E60B2BAD80A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=C(C(=C3)F)Br)F | 641A61FED1417EBA_60B53E9CD85C278B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(N)C=C3)=O | 04AB149C54169A2B_290C0BA7035DE7A9_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(CC)C(CO3)=O)C4=NC=C[N]4C)=O | F98A0D188AA579C2_8CE3FDBC2D915494_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)CN=[N]#N | 989AD4680834E03C_09060C9DBBB86711_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(C(O)=O)CC[S](=O)(=O)CC3)=O | C2228EFCE065C6E6_70553A9F268FB1E6_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CCOC)N=C3)C)=O | EAF4B7623FD1E3A0_1DEE58984AA7E769_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CON=C3C(C)C)=O | CB10458D21867BD2_7870CD3BC2E7068A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN(CCCCC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 4C0BB2D6A7A401FB_05740270B4C56452_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(COC)CCCCN3)=O | 122924EF5AE3E2BC_8579E66C52F09EFC_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3CC(N(C)C3=O)=O)=O | 782BDBA7FD0E4E0F_B6D40181FE231209_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC(=C3)[N](=O)=O)[N]4C=NN=N4 | 62FDDCE4187233A3_091F0B6AF757DD76_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CCC(=O)O3 | 0280775B2B864CD4_ADA724418F47D76B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(O3)C4CC4 | 1E77605C8F272442_516D0CD5D60ACC7C_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3(CC3)C4=CC=CC=C4 | 7CBE07AE7D2385F7_897DEB3906E3C69F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC(N)=O)=O | 0BAA01F72CF7CD83_BE21D5DC12DAB49D_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC34CC(C)(C)C4)=O | 366C392F139E46F0_408DB16633741B27_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(C3)=O)C4=CN=CC=C4)=O | 6DB33C4CD3F63487_5150A12A98A90935_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC=NC4=C3C=C(CC)S4)=O | 18BDA32C6D5A5798_6FCBCBAFB6FB04BC_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC(C)(C)CC3)C)=O | E0454BDD3E98A520_E473A28E643DED45_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC=CC)=O | 64CB7D7E60E70C53_A434906BA634552F_6038_UN | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(C)OC3C)=O | 22FFAF9383FC222F_BAF91DC0FD3BB131_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CN(C)CCN(C3)C)=O | 6254C134EF3C3585_7270256C7FE7A3F2_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CC(=C(C=C4)Cl)F | 9781CFA3AE710266_AE5FD2FEFD7E0A37_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C5=CC=C(C[N]3C=NC4=C(N)N=CN=C34)O5)=O | 882D11A19AC74A57_C1D4BAEE9C025253_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN=CC=C3 | F17C32B9B91D8190_254574E91935554B_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CC(O)=O)N=N3)=O | 765B168D08F33BF5_C695CC362D15CEFF_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC4=C3C=CC(=C4F)F | DEAD9BE6D82F5E5C_783828B893D2D198_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC4=C3C=C(C=C4)F | 0F16A66FF19F96A7_BB84A6E3B25D1789_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CN=C(C)O3)=O | 22367C8087B196D5_C34F91712D51F1F0_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NOC4=C3CC(C)(C)CC4)=O | 288AD3FA3E84BB4F_61A03EFE2752110A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(NCC)C)=O | 3EAF0B45E735601A_BB42539BEFD1A14A_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(CC)OC4=C3C=CC=C4)=O | 53FDFBC82504E850_294DBAB52BDC0D91_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC4=C[N]3C=C(C)SC3=N4)=O | 8395EE54C2BE3D7D_958C7528E65C0B27_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C4[N]3C=CS4)=O | 7D8FDFCE7CBCC7AF_F0F1D750772D4216_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](N=C3C)C4=CN=CC=C4)=O | 09A543674EB26336_C039CFBBE0E85B83_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C(C=C3)OC4=CC(=C(C=C4)Cl)Cl)[N](=O)=O | F73919DB591BC374_EA3646889B0212BF_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@H]3OCC4 | 9F4B851A9C5F8EA7_107FDD5F3B48371E_6038_UN | 24 |
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